Re: [Wien] Question regarding simultaneous optimization of lattice parameters and atomic coordinates

[shamik chakrabarti]

Sir,

 Thank you Sir. Thank you very much for your response.

with regards,


On Wed, Mar 12, 2014 at 11:47 AM, Peter Blaha
wrote:

> Forget the   case_1, ..2,... files. These are intermediate files during
> force optimization.
>
> As you said, you will get final case_abc_1.scf, ..2,.. files. They should
> have small forces (check it out)
> and have optimized internal positions. These files (energies) and the
> corresponding struct files
> should be used for analysis.
>
> Am 12.03.2014 04:54, schrieb shamik chakrabarti:
>
>> Dear wien2k users,
>>
>>   I have started simultaneous optimization of a,b,c
>> of an orthorhombic lattice by using "Option 6" in structure optimization
>> script.
>>
>> I have also comment (#) runsp_lapw and uncomment "min_lapw" in
>> optimize.job such that the script should do force minimization of each
>> struct files prepared during x
>> optimize.
>>
>> Now, the script will copy case_abc_1.struct to case.struct and this file
>> will then be used by "min_lapw..." and save the results as case_1.struct.
>> This procedure will be
>> continued for each of the struct files generated during x optimize.
>>
>> Now after completing the whole process we will get several scf files
>> named as case_abc_1.scf, case_abc_2.scf,...etc. which can be used to find
>> optimized a.b.c.
>>
>> Also, after "min_lapw..." new structure files are getting saved like
>> case_1.struct, case_2.struct...etc for a particular case_abc_i struct files
>>
>> So my question is,
>>
>> after completing the whole process we will ultimately get case_1.scf,
>> case_2.scf generated from the last case_abc_i type files...and we can not
>> get force optimized files
>> for each case_abc_i type files...is it true?
>>
>> If it is truethen what should we do to get force optimized struct
>> files for each case_abc_i type files such that we can achieve simultaneous
>> optimization of a,b,c and
>> force for the orthorhombic lattice?
>>
>> Any response in this regard is eagerly awaited.
>>
>> Thanks in advance,
>>
>> with regards,
>> --
>> Shamik Chakrabarti
>> Senior Research Fellow
>> Dept. of Physics & Meteorology
>> Material Processing & Solid State Ionics Lab
>> IIT Kharagpur
>> Kharagpur 721302
>> INDIA
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
>> wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
> -
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pbl...@theochem.tuwien.ac.at
> -
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/index.html
>



-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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Re: [Wien] Question regarding simultaneous optimization of lattice parameters and atomic coordinates

[Peter Blaha]

Forget the   case_1, ..2,... files. These are intermediate files during force 
optimization.

As you said, you will get final case_abc_1.scf, ..2,.. files. They should have 
small forces (check it out)
and have optimized internal positions. These files (energies) and the 
corresponding struct files
should be used for analysis.

Am 12.03.2014 04:54, schrieb shamik chakrabarti:

Dear wien2k users,

  I have started simultaneous optimization of a,b,c of an 
orthorhombic lattice by using "Option 6" in structure optimization script.

I have also comment (#) runsp_lapw and uncomment "min_lapw" in optimize.job 
such that the script should do force minimization of each struct files prepared during x
optimize.

Now, the script will copy case_abc_1.struct to case.struct and this file will then be 
used by "min_lapw..." and save the results as case_1.struct. This procedure 
will be
continued for each of the struct files generated during x optimize.

Now after completing the whole process we will get several scf files named as 
case_abc_1.scf, case_abc_2.scf,...etc. which can be used to find optimized 
a.b.c.

Also, after "min_lapw..." new structure files are getting saved like 
case_1.struct, case_2.struct...etc for a particular case_abc_i struct files

So my question is,

after completing the whole process we will ultimately get case_1.scf, 
case_2.scf generated from the last case_abc_i type files...and we can not get 
force optimized files
for each case_abc_i type files...is it true?

If it is truethen what should we do to get force optimized struct files for 
each case_abc_i type files such that we can achieve simultaneous optimization 
of a,b,c and
force for the orthorhombic lattice?

Any response in this regard is eagerly awaited.

Thanks in advance,

with regards,
--
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA


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--
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
-
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[Wien] Question regarding simultaneous optimization of lattice parameters and atomic coordinates

[shamik chakrabarti]

Dear wien2k users,

 I have started simultaneous optimization of a,b,c of
an orthorhombic lattice by using "Option 6" in structure optimization
script.

I have also comment (#) runsp_lapw and uncomment "min_lapw" in
optimize.job such that the script should do force minimization of each
struct files prepared during x optimize.

Now, the script will copy case_abc_1.struct to case.struct and this file
will then be used by "min_lapw..." and save the results as case_1.struct.
This procedure will be continued for each of the struct files generated
during x optimize.

Now after completing the whole process we will get several scf files named
as case_abc_1.scf, case_abc_2.scf,...etc. which can be used to find
optimized a.b.c.

Also, after "min_lapw..." new structure files are getting saved like
case_1.struct, case_2.struct...etc for a particular case_abc_i struct files

So my question is,

after completing the whole process we will ultimately get case_1.scf,
case_2.scf generated from the last case_abc_i type files...and we can not
get force optimized files for each case_abc_i type files...is it true?

If it is truethen what should we do to get force optimized struct files
for each case_abc_i type files such that we can achieve simultaneous
optimization of a,b,c and force for the orthorhombic lattice?

Any response in this regard is eagerly awaited.

Thanks in advance,

with regards,
-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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Re: [Wien] CPU usage

[Oleg Rubel]

In case this is an MPI job, the problem could be related to CPU affinity.
We wad to deal with that while running MPI jobs under MVAPICH2. The
solution was

setenv MV2_ENABLE_AFFINITY 0


Oleg


On Tue, Mar 11, 2014 at 3:26 PM, Laurence Marks 
wrote:
>
> OMP_NUM_THREADS is only for openmp, not for mkl (I assume you are
> using the Intel mkl). If you really need to change this look at the
> appropriate MKL variables (in the documentation) for whatever version
> you have.
>
> On Tue, Mar 11, 2014 at 5:10 AM, Salman Zarrini
>  wrote:
> >
> > +++
> >
> > Dear Wien2k user,
> >
> > I was wondering why CPU usage in my machine oscillates around 200 in
> > lapw1&2, although, The "OMP_NUM_THREADS" equals to 1 in my .bashrc
> > (export OMP_NUM_THREADS=1)?
> >
> > P.S."setenv USE_REMOTE 0" in the parallel_options.
> >
> > Cheers,
> >
> > Salman
> >
> > 
> >
> > ___
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> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
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Re: [Wien] CPU usage

[Laurence Marks]

OMP_NUM_THREADS is only for openmp, not for mkl (I assume you are
using the Intel mkl). If you really need to change this look at the
appropriate MKL variables (in the documentation) for whatever version
you have.

On Tue, Mar 11, 2014 at 5:10 AM, Salman Zarrini
 wrote:
>
> +++
>
> Dear Wien2k user,
>
> I was wondering why CPU usage in my machine oscillates around 200 in
> lapw1&2, although, The "OMP_NUM_THREADS" equals to 1 in my .bashrc
> (export OMP_NUM_THREADS=1)?
>
> P.S."setenv USE_REMOTE 0" in the parallel_options.
>
> Cheers,
>
> Salman
>
> 
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi
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Re: [Wien] C1 space group

[Jinjan Ren]

Dear Tomas Kana:
 Thanks for your suggestions. I will try it. But I have another
 question. In the set up of the crystalline structure, I tried to
 directly upload the crystalline file.   see bellow:


Use cif2struct to convert a "cif" file:
(e.g. from the Inorganic crystal structure database)

Select one of the following "cif" files:
Ga(PO3)3.cif

 to convert a "txt" file:
(for input definition see UG: cif2struct)



 I have select the file and pressed "use selected cif/text" but nothing
 happen. The crystalline structure cannot be directly set up through the .cif
 file. Could you kindly tell me what's problem?  The cif file is enclosed.
 Thanks a lot!
Best
Jinjun Ren








Tomas Kana  wrote on 2014-03-11:

> Dear Jinjan Ren

> I think that your angle alpha should be definitely 90 degrees. 


> The space group No. 9 in w2web editor has two possible settings.

> You find them if you specify 9_Bb in Lattice Type checkbox and click
> the 

> link Spacegroups from Bilbao Cryst Server just right from that
> checkbox. 

> i) unique axis b (given in older publications) and ii) unique axis c,
>used
> now

> preferably by Wien2k. 

> In first case, your angle beta should be diferrent from 90 degrees,
> in case 

> ii), the angle gamma should be diferrent from 90 degrees. 

> You may proceed giving first a simple P lattice with beta angle
> diferrent
> from 90 degrees 

> and give all your atoms in positions given in the unique b-axis
> setting
> according 

> to the description given in the link of Spacegroups from Bilbao Cryst
> Server. 

> Simple running init_lapw should offer you the same structure given as
> monoclinic CXZ 

> structure in the setting of unique axis c (it means gamma different
> from 90
> degrees). 

> With best regards 

> Tomas 
> Komu: A Mailing list for WIEN2k users
>  
> Datum: 11. 3. 2014 15:23:25
> Předmět: [Wien] C1 space group
> "Dear wien2k user:
> I have a problem in the space group selection. the space group in
> my crystalline file is C1c1(9). However in the wien2k space group
> there is no such director. So I transfer the C1c1(9) into Bb(9)
> and do the calculation. But the following error happen:


> error: alpha = 126.90 and not equal 90. Exiting now.
> error: alpha = 126.90 and not equal 90. Exiting now.
> diff: w2k.outputsgroup: No such file or directory
> diff: w2k.outputsgroup1: No such file or directory
> error: alpha = 126.90 and not equal 90. Exiting now.
> 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
> error: command /root/w2k/sgroup -wi w2k.struct -wo w2k.struct_sgroup
> -set-TOL=0.1 failed


> Could you help me find this problem? Thanks a lot!
> Best,
> Jinjun ren



> My transfer file is:



> Setting Transformation

> Initial structure
> Initial Setting: C1c1 (9)9
> 13.006 18.9150 9.3105 90. 126.9000 90.
> 39
> Ga 1 4a 0.249090 0.244410 -0.001150
> Ga 2 4a 0.230360 0.079730 0.467990
> Ga 3 4a 0.728190 0.911670 0.464630
> P 1 4a 0.604000 0.695580 0.164000
> P 2 4a 0.602800 0.636030 0.657900
> P 3 4a 0.504600 0.853100 0.756200
> P 4 4a 0.877000 0.801860 0.813200
> P 5 4a 0.880100 0.862280 0.311300
> P 6 4a -0.020200 0.315290 0.214500
> P 7 4a 0.965700 0.018270 0.695000
> P 8 4a 0.587300 0.027560 0.131300
> P 9 4a 0.363800 1.031140 0.287100
> O 1 4a 0.578900 0.10 0.204800
> O 2 4a 0.949300 0.476400 0.442600
> O 3 4a 0.254500 -0.053200 -0.212500
> O 4 4a 0.329000 -0.001300 -0.383700
> O 5 4a 0.391200 0.177400 0.089500
> O 6 4a 0.015600 0.262100 0.117600
> O 7 4a 0.776300 0.789300 0.837700
> O 8 4a 0.603900 -0.031000 0.248900
> O 9 4a -0.136900 -0.022000 -0.465400
> O 10 4a -0.107600 0.368300 0.080700
> O 11 4a -0.226400 0.137700 -0.173300
> O 12 4a 0.005300 0.074600 0.610700
> O 13 4a 0.135400 0.163400 0.332800
> O 14 4a 0.685900 0.034700 0.098700
> O 15 4a 0.013600 0.144500 0.002500
> O 16 4a -0.146100 0.141600 0.187100
> O 17 4a -0.101600 0.061700 -0.238600
> O 18 4a 0.097500 0.340200 0.388400
> O 19 4a 0.216800 0.211800 0.166400
> O 20 4a 0.143900 0.169000 0.830400
> O 21 4a 0.014600 0.190100 0.500700
> O 22 4a -0.103700 0.270600 0.251000
> O 23 4a 0.601700 0.194700 0.404200
> O 24 4a 0.462700 0.094600 0.345800
> O 25 4a 0.205600 -0.110900 0.145900
> O 26 4a 0.075900 -0.019400 -0.150700
> O 27 4a -0.128700 0.189200 -0.314700



> Final structure
> Final Setting: Bb11 (9)9 #Bb11
> 18.9150 9.3105 13.0060 126.90 90.00 90.00
> 39
> Ga 1 - 0.244410 -0.001150 0.249090
> Ga 2 - 0.079730 0.467990 0.230360
> Ga 3 - 0.911670 0.464630 0.728190
> P 1 - 0.695580 0.164000 0.604000
> P 2 - 0.636030 0.657900 0.602800
> P 3 - 0.853100 0.756200 0.504600
> P 4 - 0.801860 0.813200 0.877000
> P 5 - 0.862280 0.311300 0.880100
> P 6 - 0.315290 0.214500 -0.020200
> P 7 - 0.018270 0.695000 0.965700
> P 8 - 0.027560 0.131300 0.587300
> P 9 - 1.031140 0.287100 0.363800
> O 1 - 0.10 0.204800 0.578900
> O 2 - 0.476400 0.442600 0.949300
> O 3 - -0.053200 -0.212500 0.254500
> O 4 - -0.001300 -0.383700 0.329000
> O 5 - 0.177400 0.089

Re: [Wien] C1 space group

[Tomas Kana]

Dear Jinjan Ren 

I think that your angle alpha should be definitely 90 degrees. 


The space group No. 9 in w2web editor has two possible settings.

You find them if you specify 9_Bb in Lattice Type checkbox and click the 

link Spacegroups from Bilbao Cryst Server just right from that checkbox. 

i) unique axis b (given in older publications) and ii) unique axis c, used 
now 

preferably by Wien2k. 

In first case, your angle beta should be diferrent from 90 degrees, in case 

ii), the angle gamma should be diferrent from 90 degrees. 

You may proceed giving first a simple P lattice with beta angle diferrent 
from 90 degrees 

and give all your atoms in positions given in the unique b-axis setting 
according 

to the description given in the link of Spacegroups from Bilbao Cryst 
Server. 

Simple running init_lapw should offer you the same structure given as 
monoclinic CXZ 

structure in the setting of unique axis c (it means gamma different from 90 
degrees). 

With best regards 

Tomas 
Komu: A Mailing list for WIEN2k users 
Datum: 11. 3. 2014 15:23:25
Předmět: [Wien] C1 space group
"Dear wien2k user:
I have a problem in the space group selection. the space group in
my crystalline file is C1c1(9). However in the wien2k space group
there is no such director. So I transfer the C1c1(9) into Bb(9)
and do the calculation. But the following error happen:


error: alpha = 126.90 and not equal 90. Exiting now.
error: alpha = 126.90 and not equal 90. Exiting now.
diff: w2k.outputsgroup: No such file or directory
diff: w2k.outputsgroup1: No such file or directory
error: alpha = 126.90 and not equal 90. Exiting now.
0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command /root/w2k/sgroup -wi w2k.struct -wo w2k.struct_sgroup
-set-TOL=0.1 failed


Could you help me find this problem? Thanks a lot!
Best,
Jinjun ren



My transfer file is:



Setting Transformation

Initial structure
Initial Setting: C1c1 (9)9
13.006 18.9150 9.3105 90. 126.9000 90.
39
Ga 1 4a 0.249090 0.244410 -0.001150
Ga 2 4a 0.230360 0.079730 0.467990
Ga 3 4a 0.728190 0.911670 0.464630
P 1 4a 0.604000 0.695580 0.164000
P 2 4a 0.602800 0.636030 0.657900
P 3 4a 0.504600 0.853100 0.756200
P 4 4a 0.877000 0.801860 0.813200
P 5 4a 0.880100 0.862280 0.311300
P 6 4a -0.020200 0.315290 0.214500
P 7 4a 0.965700 0.018270 0.695000
P 8 4a 0.587300 0.027560 0.131300
P 9 4a 0.363800 1.031140 0.287100
O 1 4a 0.578900 0.10 0.204800
O 2 4a 0.949300 0.476400 0.442600
O 3 4a 0.254500 -0.053200 -0.212500
O 4 4a 0.329000 -0.001300 -0.383700
O 5 4a 0.391200 0.177400 0.089500
O 6 4a 0.015600 0.262100 0.117600
O 7 4a 0.776300 0.789300 0.837700
O 8 4a 0.603900 -0.031000 0.248900
O 9 4a -0.136900 -0.022000 -0.465400
O 10 4a -0.107600 0.368300 0.080700
O 11 4a -0.226400 0.137700 -0.173300
O 12 4a 0.005300 0.074600 0.610700
O 13 4a 0.135400 0.163400 0.332800
O 14 4a 0.685900 0.034700 0.098700
O 15 4a 0.013600 0.144500 0.002500
O 16 4a -0.146100 0.141600 0.187100
O 17 4a -0.101600 0.061700 -0.238600
O 18 4a 0.097500 0.340200 0.388400
O 19 4a 0.216800 0.211800 0.166400
O 20 4a 0.143900 0.169000 0.830400
O 21 4a 0.014600 0.190100 0.500700
O 22 4a -0.103700 0.270600 0.251000
O 23 4a 0.601700 0.194700 0.404200
O 24 4a 0.462700 0.094600 0.345800
O 25 4a 0.205600 -0.110900 0.145900
O 26 4a 0.075900 -0.019400 -0.150700
O 27 4a -0.128700 0.189200 -0.314700



Final structure
Final Setting: Bb11 (9)9 #Bb11
18.9150 9.3105 13.0060 126.90 90.00 90.00
39
Ga 1 - 0.244410 -0.001150 0.249090
Ga 2 - 0.079730 0.467990 0.230360
Ga 3 - 0.911670 0.464630 0.728190
P 1 - 0.695580 0.164000 0.604000
P 2 - 0.636030 0.657900 0.602800
P 3 - 0.853100 0.756200 0.504600
P 4 - 0.801860 0.813200 0.877000
P 5 - 0.862280 0.311300 0.880100
P 6 - 0.315290 0.214500 -0.020200
P 7 - 0.018270 0.695000 0.965700
P 8 - 0.027560 0.131300 0.587300
P 9 - 1.031140 0.287100 0.363800
O 1 - 0.10 0.204800 0.578900
O 2 - 0.476400 0.442600 0.949300
O 3 - -0.053200 -0.212500 0.254500
O 4 - -0.001300 -0.383700 0.329000
O 5 - 0.177400 0.089500 0.391200
O 6 - 0.262100 0.117600 0.015600
O 7 - 0.789300 0.837700 0.776300
O 8 - -0.031000 0.248900 0.603900
O 9 - -0.022000 -0.465400 -0.136900
O 10 - 0.368300 0.080700 -0.107600
O 11 - 0.137700 -0.173300 -0.226400
O 12 - 0.074600 0.610700 0.005300
O 13 - 0.163400 0.332800 0.135400
O 14 - 0.034700 0.098700 0.685900
O 15 - 0.144500 0.002500 0.013600
O 16 - 0.141600 0.187100 -0.146100
O 17 - 0.061700 -0.238600 -0.101600
O 18 - 0.340200 0.388400 0.097500
O 19 - 0.211800 0.166400 0.216800
O 20 - 0.169000 0.830400 0.143900
O 21 - 0.190100 0.500700 0.014600
O 22 - 0.270600 0.251000 -0.103700
O 23 - 0.194700 0.404200 0.601700
O 24 - 0.094600 0.345800 0.462700
O 25 - -0.110900 0.145900 0.205600
O 26 - -0.019400 -0.150700 0.075900
O 27 - 0.189200 -0.314700 -0.128700


Transformation matrix (P, p): b,c,a; 0,0,0
Matrix form:
(P, p) =
[ 0 0 1 ] [ 0]
[ 1 0 0 ] [ 0]
[ 0 1 0 ] [ 0]



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[Wien] Need your help

[kalsoom Khan]

Dear All
Sir hope you will be in good health, I did calculation using both Spin Orbit 
Coupling and GGA+U. The calculation has been completed but know I want to 
calculate the DOS, Band structure, Optical properties. So please could you help 
me that how I have to give the commands for calculating these properties.
For example for DOS we simply give 
x lapww -p -qtl
But for this (Spin Orbit Coupling and GGA+U), i don't know.
Sir waiting for your kind reply.
with regards
K.Kalsoom___
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[Wien] Need your help

[kalsoom Khan]

Dear All
I did calculation using both Spin Orbit Coupling and GGA+U. The calculation has 
been completed but know I want to calculate the DOS, Band structure, Optical 
properties. So please could you help me that how I have to give the commands 
for calculating these properties.
For example for DOS we simply give 
x lapww -p -qtl
But for this (Spin Orbit Coupling and GGA+U), i don't know.
Sir waiting for your kind reply.
with regards
K.Kalsoom___
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[Wien] problem in spin orbit coupling

[Saleem Ayaz]

Dear users
I done SO  calculation for my complex compound without spin polarization.
The calculations are completed
I give the command 
x lapw1c -so
then 
x lapw2c -p -qtl -so
then edit the int file
and run the command 
x tetra -so
it give the following error
InP5Bi5.energyso is empty

Please help me, where is the problem?

khan@minos:~/data/InP/InP5Bi5/InP5Bi5$ x tetra -so
forrtl: severe (24): end-of-file during read, unit 4, file 
/auto/storage-eiger1.nfs4/home/khan/data/InP/InP5Bi5/InP5Bi5/InP5Bi5.qtl
Image              PC                Routine            Line        Source
tetra              004A373A  Unknown               Unknown  Unknown
tetra              004A2236  Unknown               Unknown  Unknown
tetra              0045BC20  Unknown               Unknown  Unknown
tetra              0041EB9F  Unknown               Unknown  Unknown
tetra              0041E0A7  Unknown               Unknown  Unknown
tetra              0043A566  Unknown               Unknown  Unknown
tetra              00406E4E  MAIN__                    219  tetra.f
tetra              0040342C  Unknown               Unknown  Unknown
libc.so.6          7F7FC2A4EC8D  Unknown               Unknown  Unknown
tetra              00403329  Unknown               Unknown  Unknown
0.000u 0.008s 0:00.02 0.0%      0+0k 208+8io 1pf+0w
error: command   /software/wien2k-13.1/wien2k/tetra tetra.def   failed
khan@minos:~/data/InP/InP5Bi5/InP5Bi5$___
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[Wien] C1 space group

[Jinjan Ren]

Dear wien2k user:
I have a problem in the space group selection. the space group in
my crystalline file is C1c1(9). However in the wien2k space group
there is no such director. So I transfer the C1c1(9) into Bb(9)
and do the calculation. But the following error happen:


error: alpha = 126.90  and not equal 90. Exiting now.
error: alpha = 126.90  and not equal 90. Exiting now.
diff: w2k.outputsgroup: No such file or directory
diff: w2k.outputsgroup1: No such file or directory
error: alpha = 126.90  and not equal 90. Exiting now.
0.000u 0.000s 0:00.00 0.0%  0+0k 0+0io 0pf+0w
error: command   /root/w2k/sgroup -wi w2k.struct -wo w2k.struct_sgroup
-set-TOL=0.1   failed


Could you help me find this problem? Thanks a lot!
Best,
Jinjun ren



My transfer file is:



Setting Transformation

Initial structure
Initial Setting: C1c1 (9)9
13.006 18.9150 9.3105 90. 126.9000 90.
39
Ga  1   4a  0.2490900.244410-0.001150
Ga  2   4a  0.2303600.0797300.467990
Ga  3   4a  0.7281900.9116700.464630
P   1   4a  0.6040000.6955800.164000
P   2   4a  0.6028000.6360300.657900
P   3   4a  0.5046000.8531000.756200
P   4   4a  0.8770000.8018600.813200
P   5   4a  0.8801000.8622800.311300
P   6   4a  -0.020200   0.3152900.214500
P   7   4a  0.9657000.0182700.695000
P   8   4a  0.5873000.0275600.131300
P   9   4a  0.3638001.0311400.287100
O   1   4a  0.5789000.100.204800
O   2   4a  0.9493000.4764000.442600
O   3   4a  0.254500-0.053200   -0.212500
O   4   4a  0.329000-0.001300   -0.383700
O   5   4a  0.3912000.1774000.089500
O   6   4a  0.0156000.2621000.117600
O   7   4a  0.7763000.7893000.837700
O   8   4a  0.603900-0.031000   0.248900
O   9   4a  -0.136900   -0.022000   -0.465400
O   10  4a  -0.107600   0.3683000.080700
O   11  4a  -0.226400   0.137700-0.173300
O   12  4a  0.0053000.0746000.610700
O   13  4a  0.1354000.1634000.332800
O   14  4a  0.6859000.0347000.098700
O   15  4a  0.0136000.1445000.002500
O   16  4a  -0.146100   0.1416000.187100
O   17  4a  -0.101600   0.061700-0.238600
O   18  4a  0.0975000.3402000.388400
O   19  4a  0.2168000.2118000.166400
O   20  4a  0.1439000.1690000.830400
O   21  4a  0.0146000.1901000.500700
O   22  4a  -0.103700   0.2706000.251000
O   23  4a  0.6017000.1947000.404200
O   24  4a  0.4627000.0946000.345800
O   25  4a  0.205600-0.110900   0.145900
O   26  4a  0.075900-0.019400   -0.150700
O   27  4a  -0.128700   0.189200-0.314700



Final structure
Final Setting: Bb11 (9)9 #Bb11
18.9150 9.3105 13.0060 126.90 90.00 90.00
39
Ga  1   -   0.244410-0.001150   0.249090
Ga  2   -   0.0797300.4679900.230360
Ga  3   -   0.9116700.4646300.728190
P   1   -   0.6955800.1640000.604000
P   2   -   0.6360300.6579000.602800
P   3   -   0.8531000.7562000.504600
P   4   -   0.8018600.8132000.877000
P   5   -   0.8622800.3113000.880100
P   6   -   0.3152900.214500-0.020200
P   7   -   0.0182700.6950000.965700
P   8   -   0.0275600.1313000.587300
P   9   -   1.0311400.2871000.363800
O   1   -   0.100.2048000.578900
O   2   -   0.4764000.4426000.949300
O   3   -   -0.053200   -0.212500   0.254500
O   4   -   -0.001300   -0.383700   0.329000
O   5   -   0.1774000.0895000.391200
O   6   -   0.2621000.1176000.015600
O   7   -   0.7893000.8377000.776300
O   8   -   -0.031000   0.2489000.603900
O   9   -   -0.022000   -0.465400   -0.136900
O   10  -   0.3683000.08

Re: [Wien] Possible bug for "run_lapw -so" with TEMPS for finite T smearing

[Peter Blaha]

I've debugged the problem with TEMP(S) and spin-orbit and found that the
spin-polarized calculation is actually ok, while the non-spinpolarized 
one is missing half of the -(T*S) correction.


It concerns all run_lapw -so   calculations with TEMP/TEMPS in 
case.in2c.


The next wien2k release will have corrected that. In the meantime you 
have to add the contribution listed in case.scf2


  -(T*S)/2  =  -0.9322
or
  -(T*S)=  -0.4661

by hand to the total energy.


On 03/10/2014 09:55 PM, Yongxin Yao wrote:

Dear Prof. Peter Blaha:
 For the case of TEMP, the difference is -T*S/4, which is as
expected since there is just a factor of 1/2 difference for the entropy
contribution between TEMP and TEMPS. Thanks.
 Regards, Yongxin

On Mon, Mar 10, 2014 at 2:37 PM, Peter Blaha
mailto:pbl...@theochem.tuwien.ac.at>> wrote:
 >
 > Thank's for this report.
 >
 > Can you check if the same happens when using TEMP instead of TEMPS ?
 >
 >
 > Am 10.03.2014 20:51, schrieb Yongxin Yao:
 >>
 >> Hi,
 >> I did a test for a system with no magnetism. I used TEMPS=0.005
for finite T smearing. I did two calculations: First I use "run_lapw
-so" and get total energy (E-T*S)
 >> E1, then I use "runsp_lapw -so" and get total energy (E-TS) E2. And
I confirmed that the magnetic moment is 0 in both cases. The interesting
thing is that I get a
 >> difference, E2-E1, which is -T*S/2. So I believe there is a bug for
the case of TEMPS with spin-orbit coupling paramagnetic calculation. Thanks.
 >> Regards, Yongxin
 >>
 >>
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 >>
 >
 > --
 > -
 > Peter Blaha
 > Inst. Materials Chemistry, TU Vienna
 > Getreidemarkt 9, A-1060 Vienna, Austria
 > Tel: +43-1-5880115671
 > Fax: +43-1-5880115698
 > email: pbl...@theochem.tuwien.ac.at 
 > -
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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWWW: 
http://info.tuwien.ac.at/theochem/

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[Wien] CPU usage

[Salman Zarrini]

+++

Dear Wien2k user,

I was wondering why CPU usage in my machine oscillates around 200 in  
lapw1&2, although, The "OMP_NUM_THREADS" equals to 1 in my .bashrc  
(export OMP_NUM_THREADS=1)?


P.S."setenv USE_REMOTE 0" in the parallel_options.

Cheers,

Salman



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